REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cs5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNGG IPHDNLVLIR MKPDENGRFG FNVKGGYDQK MPVIVSRVAP DATA SEQUENCE GTPADLCVPR LNEGDQVVLI NGRDIAEHTH DQVVLFIKAS CERHSGELML DATA SEQUENCE LVRPNAVYDV VEESGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 1.504 117.206 115.700 0.003 0.000 2.727 2 S HA 0.268 4.740 4.470 0.003 0.000 0.278 2 S C -0.560 174.043 174.600 0.004 0.000 1.186 2 S CA -0.202 58.000 58.200 0.003 0.000 0.836 2 S CB 1.152 64.353 63.200 0.002 0.000 1.186 2 S HN -0.063 8.249 8.310 0.004 0.000 0.499 3 S N 1.027 116.729 115.700 0.004 0.000 3.783 3 S HA -0.100 4.372 4.470 0.004 0.000 0.360 3 S C -1.056 173.548 174.600 0.006 0.000 1.006 3 S CA 0.380 58.583 58.200 0.005 0.000 1.115 3 S CB -0.920 62.283 63.200 0.005 0.000 0.893 3 S HN 0.332 8.644 8.310 0.003 0.000 0.475 4 G N 1.287 110.091 108.800 0.005 0.000 3.420 4 G HA2 0.069 4.034 3.960 0.008 0.000 0.183 4 G HA3 0.069 4.033 3.960 0.006 0.000 0.183 4 G C -1.309 173.594 174.900 0.005 0.000 1.315 4 G CA -0.048 45.056 45.100 0.006 0.000 0.958 4 G HN -0.520 7.773 8.290 0.004 0.000 0.745 5 S N -0.780 114.922 115.700 0.004 0.000 3.783 5 S HA -0.197 4.274 4.470 0.003 0.000 0.360 5 S C -1.418 173.184 174.600 0.004 0.000 1.006 5 S CA 0.427 58.629 58.200 0.003 0.000 1.115 5 S CB -0.296 62.906 63.200 0.003 0.000 0.893 5 S HN -0.048 8.264 8.310 0.004 0.000 0.475 6 S N -0.055 115.647 115.700 0.004 0.000 2.566 6 S HA 0.255 4.727 4.470 0.003 0.000 0.273 6 S C -1.716 172.886 174.600 0.003 0.000 1.157 6 S CA 0.223 58.425 58.200 0.004 0.000 0.938 6 S CB 1.708 64.912 63.200 0.006 0.000 1.087 6 S HN -0.284 8.029 8.310 0.004 0.000 0.474 7 G N 2.081 110.882 108.800 0.002 0.000 2.505 7 G HA2 0.051 4.012 3.960 0.001 0.000 0.292 7 G HA3 0.051 4.011 3.960 0.000 0.000 0.292 7 G C -1.957 172.942 174.900 -0.001 0.000 1.332 7 G CA 0.430 45.531 45.100 0.001 0.000 1.286 7 G HN 0.034 8.325 8.290 0.002 0.000 0.606 8 N N 0.197 118.896 118.700 -0.002 0.000 2.516 8 N HA 0.748 5.485 4.740 -0.005 0.000 0.268 8 N C -0.371 175.134 175.510 -0.007 0.000 1.096 8 N CA 0.264 53.312 53.050 -0.004 0.000 0.954 8 N CB 2.907 41.393 38.487 -0.002 0.000 1.676 8 N HN 0.922 9.301 8.380 -0.001 0.000 0.490 9 G N -0.868 107.926 108.800 -0.011 0.000 2.340 9 G HA2 0.596 4.547 3.960 -0.015 0.000 0.299 9 G HA3 0.596 4.546 3.960 -0.016 0.000 0.299 9 G C -1.939 172.946 174.900 -0.025 0.000 1.291 9 G CA -0.258 44.833 45.100 -0.017 0.000 0.841 9 G HN 0.559 8.842 8.290 -0.011 0.000 0.500 10 G N -0.012 108.767 108.800 -0.035 0.000 1.985 10 G HA2 -0.037 3.894 3.960 -0.048 0.000 0.303 10 G HA3 -0.037 3.889 3.960 -0.057 0.000 0.303 10 G C -0.797 174.059 174.900 -0.072 0.000 1.730 10 G CA 0.033 45.102 45.100 -0.053 0.000 1.057 10 G HN -0.149 8.121 8.290 -0.033 0.000 0.515 11 I N 1.817 122.345 120.570 -0.070 0.000 2.813 11 I HA 0.206 4.338 4.170 -0.064 0.000 0.287 11 I C -1.350 174.689 176.117 -0.129 0.000 1.196 11 I CA -2.212 59.042 61.300 -0.076 0.000 1.421 11 I CB -0.681 37.286 38.000 -0.055 0.000 1.365 11 I HN -0.118 8.058 8.210 -0.057 0.000 0.591 12 P HA 0.167 4.418 4.420 -0.281 0.000 0.271 12 P C -0.626 176.590 177.300 -0.140 0.000 1.218 12 P CA -0.659 62.342 63.100 -0.165 0.000 0.780 12 P CB 1.071 32.733 31.700 -0.063 0.000 0.901 13 H N -1.073 117.994 119.070 -0.004 0.000 2.325 13 H HA -0.331 4.223 4.556 -0.003 0.000 0.293 13 H C 0.197 175.522 175.328 -0.005 0.000 1.106 13 H CA 2.054 58.099 56.048 -0.004 0.000 1.247 13 H CB 0.018 29.779 29.762 -0.003 0.000 1.359 13 H HN 0.252 8.148 8.280 -0.641 0.000 0.488 14 D N -0.944 119.528 120.400 0.120 0.000 2.405 14 D HA -0.087 4.590 4.640 0.062 0.000 0.232 14 D C -0.340 175.978 176.300 0.030 0.000 1.240 14 D CA 1.318 55.354 54.000 0.060 0.000 0.881 14 D CB 0.481 41.304 40.800 0.038 0.000 1.222 14 D HN -0.126 8.330 8.370 0.142 -0.000 0.482 15 N N 0.201 118.913 118.700 0.020 0.000 2.598 15 N HA 0.067 4.810 4.740 0.005 0.000 0.309 15 N C -1.248 174.262 175.510 -0.001 0.000 1.645 15 N CA -0.593 52.462 53.050 0.008 0.000 0.936 15 N CB -0.019 38.475 38.487 0.011 0.000 1.323 15 N HN 0.203 8.596 8.380 0.021 0.000 0.497 16 L N -0.068 121.151 121.223 -0.006 0.000 2.439 16 L HA 0.135 4.469 4.340 -0.012 0.000 0.261 16 L C 0.172 177.029 176.870 -0.021 0.000 1.153 16 L CA -0.528 54.304 54.840 -0.014 0.000 0.808 16 L CB 1.036 43.086 42.059 -0.017 0.000 1.126 16 L HN -0.596 7.571 8.230 -0.003 0.062 0.460 17 V N 1.117 121.014 119.914 -0.028 0.000 2.530 17 V HA -0.007 4.095 4.120 -0.029 0.000 0.282 17 V C -1.587 174.481 176.094 -0.045 0.000 1.048 17 V CA -0.776 61.504 62.300 -0.034 0.000 0.997 17 V CB 0.393 32.194 31.823 -0.036 0.000 0.987 17 V HN 0.021 8.195 8.190 -0.027 0.000 0.477 18 L N 6.976 128.173 121.223 -0.043 0.000 2.282 18 L HA 0.416 4.842 4.340 -0.059 -0.122 0.288 18 L C -0.857 175.980 176.870 -0.056 0.000 1.033 18 L CA -0.887 53.922 54.840 -0.050 0.000 0.807 18 L CB 2.140 44.175 42.059 -0.040 0.000 1.209 18 L HN 0.191 8.399 8.230 -0.036 0.000 0.423 19 I N 6.672 127.196 120.570 -0.077 0.000 2.315 19 I HA 0.090 4.218 4.170 -0.069 0.000 0.291 19 I C -1.182 174.898 176.117 -0.061 0.000 1.006 19 I CA -1.291 59.959 61.300 -0.085 0.000 1.265 19 I CB -0.316 37.597 38.000 -0.145 0.000 1.387 19 I HN 0.570 8.617 8.210 -0.087 0.110 0.475 20 R N 8.534 129.013 120.500 -0.035 0.000 2.310 20 R HA 0.325 4.660 4.340 -0.009 0.000 0.324 20 R C -1.260 175.047 176.300 0.011 0.000 0.955 20 R CA -0.610 55.484 56.100 -0.011 0.000 0.830 20 R CB 1.556 31.851 30.300 -0.009 0.000 1.154 20 R HN 0.339 8.588 8.270 -0.035 0.000 0.458 21 M N 0.650 120.275 119.600 0.042 0.000 2.773 21 M HA 0.422 4.933 4.480 0.052 0.000 0.270 21 M C -2.947 173.419 176.300 0.109 0.000 1.238 21 M CA -0.375 54.973 55.300 0.080 0.000 0.832 21 M CB 4.130 36.806 32.600 0.126 0.000 1.672 21 M HN -0.035 8.282 8.290 0.045 0.000 0.480 22 K N -1.579 118.870 120.400 0.081 0.000 2.328 22 K HA 0.631 4.990 4.320 0.066 0.000 0.246 22 K C -2.289 174.271 176.600 -0.068 0.000 0.955 22 K CA -3.166 53.139 56.287 0.031 0.000 0.817 22 K CB 0.061 32.549 32.500 -0.019 0.000 1.208 22 K HN 0.353 8.641 8.250 0.063 0.000 0.432 23 P HA 0.008 3.792 4.420 -1.061 0.000 0.272 23 P C -0.940 176.166 177.300 -0.323 0.000 1.223 23 P CA -0.438 62.367 63.100 -0.492 0.000 0.784 23 P CB 0.831 32.337 31.700 -0.324 0.000 0.923 24 D N 0.372 120.550 120.400 -0.369 0.000 2.384 24 D HA -0.128 4.420 4.640 -0.153 0.000 0.244 24 D C 1.172 177.390 176.300 -0.136 0.000 1.251 24 D CA -0.155 53.724 54.000 -0.202 0.000 0.961 24 D CB 1.905 42.596 40.800 -0.181 0.000 1.116 24 D HN -0.136 7.897 8.370 -0.562 0.000 0.484 25 E N 0.174 120.325 120.200 -0.083 0.000 2.048 25 E HA -0.330 3.999 4.350 -0.035 0.000 0.202 25 E C 1.265 177.836 176.600 -0.049 0.000 1.021 25 E CA 2.778 59.149 56.400 -0.049 0.000 0.825 25 E CB 0.014 29.694 29.700 -0.032 0.000 0.756 25 E HN 0.405 8.720 8.360 -0.076 0.000 0.454 26 N N -2.837 115.829 118.700 -0.058 0.000 2.331 26 N HA 0.022 4.743 4.740 -0.030 0.000 0.180 26 N C -0.306 175.166 175.510 -0.062 0.000 1.019 26 N CA 0.530 53.551 53.050 -0.047 0.000 0.881 26 N CB 0.472 38.935 38.487 -0.041 0.000 0.972 26 N HN -0.049 8.292 8.380 -0.064 0.000 0.435 27 G N -2.830 105.899 108.800 -0.117 0.000 2.327 27 G HA2 -0.293 3.592 3.960 -0.234 0.000 0.159 27 G HA3 -0.293 3.619 3.960 -0.081 0.000 0.159 27 G C -1.840 172.946 174.900 -0.190 0.000 1.056 27 G CA -0.345 44.660 45.100 -0.158 0.000 0.751 27 G HN -0.279 7.806 8.290 -0.138 0.122 0.488 28 R N -1.972 118.370 120.500 -0.263 0.000 2.670 28 R HA 0.287 4.606 4.340 -0.035 0.000 0.289 28 R C -1.202 174.906 176.300 -0.320 0.000 0.965 28 R CA -1.478 54.517 56.100 -0.175 0.000 0.899 28 R CB 2.092 32.349 30.300 -0.071 0.000 1.173 28 R HN -0.431 7.680 8.270 -0.264 0.000 0.456 29 F N 0.092 120.000 119.950 -0.070 0.000 2.525 29 F HA 0.263 4.819 4.527 0.048 0.000 0.346 29 F C 0.851 176.615 175.800 -0.060 0.000 1.072 29 F CA -1.108 56.874 58.000 -0.030 0.000 1.033 29 F CB 1.418 40.394 39.000 -0.039 0.000 1.324 29 F HN 0.254 8.725 8.300 0.286 0.000 0.491 30 G N -0.846 108.112 108.800 0.264 0.000 4.331 30 G HA2 0.224 4.231 3.960 0.078 0.000 0.299 30 G HA3 0.224 4.275 3.960 0.152 0.000 0.299 30 G C -2.450 172.581 174.900 0.218 0.000 1.158 30 G CA -0.134 45.062 45.100 0.160 0.000 0.916 30 G HN 0.400 8.966 8.290 0.461 0.000 0.553 31 F N -2.545 117.468 119.950 0.105 0.000 2.557 31 F HA 0.724 5.409 4.527 0.047 -0.129 0.316 31 F C -2.715 173.107 175.800 0.037 0.000 1.141 31 F CA -2.758 55.274 58.000 0.054 0.000 0.922 31 F CB 2.044 41.062 39.000 0.029 0.000 1.194 31 F HN -0.793 7.333 8.300 -0.186 0.062 0.443 32 N N 3.061 121.818 118.700 0.094 0.000 2.466 32 N HA 0.344 5.027 4.740 -0.096 0.000 0.294 32 N C -1.659 173.945 175.510 0.156 0.000 1.129 32 N CA -1.417 51.656 53.050 0.038 0.000 0.931 32 N CB 2.885 41.399 38.487 0.044 0.000 1.193 32 N HN 0.059 8.536 8.380 0.161 0.000 0.500 33 V N -3.895 116.111 119.914 0.153 0.000 3.155 33 V HA 0.532 4.871 4.120 0.165 -0.120 0.313 33 V C -1.486 174.744 176.094 0.228 0.000 1.162 33 V CA -3.574 58.838 62.300 0.187 0.000 1.048 33 V CB 3.674 35.605 31.823 0.179 0.000 1.092 33 V HN 0.084 8.347 8.190 0.122 0.000 0.447 34 K N -1.277 119.228 120.400 0.175 0.000 2.546 34 K HA 0.321 4.703 4.320 0.103 0.000 0.264 34 K C -1.438 175.226 176.600 0.108 0.000 0.937 34 K CA -1.347 55.008 56.287 0.113 0.000 0.833 34 K CB 2.163 34.681 32.500 0.031 0.000 1.378 34 K HN -0.095 8.241 8.250 0.144 0.000 0.432 35 G N 0.651 109.499 108.800 0.081 0.000 2.610 35 G HA2 -0.294 3.689 3.960 0.039 0.000 0.304 35 G HA3 -0.294 3.864 3.960 0.066 -0.159 0.304 35 G C -1.806 173.176 174.900 0.138 0.000 1.309 35 G CA -0.617 44.530 45.100 0.078 0.000 0.906 35 G HN 0.249 8.545 8.290 0.011 0.000 0.521 36 G N -3.021 105.844 108.800 0.109 0.000 2.359 36 G HA2 -0.112 3.933 3.960 0.137 0.000 0.314 36 G HA3 -0.112 3.961 3.960 0.189 0.000 0.314 36 G C -0.606 174.382 174.900 0.148 0.000 1.364 36 G CA -0.417 44.772 45.100 0.148 0.000 0.978 36 G HN -0.574 7.673 8.290 0.071 0.086 0.615 37 Y N 2.211 122.540 120.300 0.048 0.000 2.173 37 Y HA -0.502 4.059 4.550 0.018 0.000 0.282 37 Y C 0.906 176.822 175.900 0.026 0.000 1.192 37 Y CA 3.723 61.839 58.100 0.027 0.000 1.176 37 Y CB 0.033 38.501 38.460 0.013 0.000 0.969 37 Y HN 0.550 9.007 8.280 0.294 0.000 0.519 38 D N -1.946 118.586 120.400 0.219 0.000 2.133 38 D HA -0.291 4.410 4.640 0.102 0.000 0.195 38 D C 1.201 177.459 176.300 -0.069 0.000 0.997 38 D CA 2.386 56.440 54.000 0.091 0.000 0.840 38 D CB -0.275 40.619 40.800 0.158 0.000 0.947 38 D HN 0.394 8.950 8.370 0.344 0.021 0.452 39 Q N -2.050 117.727 119.800 -0.039 0.000 2.225 39 Q HA 0.110 4.408 4.340 -0.070 0.000 0.259 39 Q C -0.692 175.263 176.000 -0.076 0.000 0.872 39 Q CA -1.261 54.509 55.803 -0.055 0.000 1.042 39 Q CB 0.494 29.219 28.738 -0.021 0.000 1.142 39 Q HN -0.196 7.973 8.270 0.016 0.110 0.463 40 K N -3.932 116.382 120.400 -0.142 0.000 3.034 40 K HA -0.427 3.802 4.320 -0.152 0.000 0.255 40 K C -1.119 175.451 176.600 -0.051 0.000 0.903 40 K CA 1.504 57.716 56.287 -0.126 0.000 0.667 40 K CB -3.187 29.232 32.500 -0.136 0.000 1.335 40 K HN 0.074 8.000 8.250 -0.226 0.188 0.479 41 M N -5.706 113.883 119.600 -0.019 0.000 2.572 41 M HA 0.529 5.007 4.480 -0.004 0.000 0.299 41 M C -2.576 173.740 176.300 0.025 0.000 1.205 41 M CA -2.931 52.370 55.300 0.002 0.000 0.876 41 M CB 2.609 35.210 32.600 0.001 0.000 1.728 41 M HN -0.388 7.864 8.290 -0.013 0.030 0.458 42 P HA 0.087 4.529 4.420 0.036 0.000 0.272 42 P C -1.239 176.086 177.300 0.042 0.000 1.223 42 P CA -0.431 62.687 63.100 0.031 0.000 0.784 42 P CB 0.854 32.565 31.700 0.018 0.000 0.923 43 V N 1.907 121.848 119.914 0.046 0.000 2.372 43 V HA 0.349 4.787 4.120 0.081 -0.269 0.261 43 V C -0.528 175.594 176.094 0.046 0.000 1.055 43 V CA 0.252 62.589 62.300 0.062 0.000 0.930 43 V CB -0.551 31.310 31.823 0.064 0.000 1.031 43 V HN 0.422 8.634 8.190 0.038 0.000 0.479 44 I N 7.545 128.146 120.570 0.052 0.000 2.530 44 I HA 0.270 4.456 4.170 0.026 0.000 0.297 44 I C -0.147 176.008 176.117 0.063 0.000 1.011 44 I CA -2.020 59.304 61.300 0.041 0.000 1.107 44 I CB 3.681 41.697 38.000 0.027 0.000 1.285 44 I HN -0.234 8.012 8.210 0.060 0.000 0.436 45 V N 6.334 126.285 119.914 0.061 0.000 2.814 45 V HA -0.242 4.155 4.120 0.145 -0.190 0.307 45 V C 1.126 177.266 176.094 0.077 0.000 1.089 45 V CA 2.537 64.893 62.300 0.094 0.000 1.212 45 V CB 0.114 31.983 31.823 0.075 0.000 0.912 45 V HN -0.233 7.977 8.190 0.034 0.000 0.497 46 S N 7.263 123.017 115.700 0.089 0.000 2.620 46 S HA 0.060 4.559 4.470 0.049 0.000 0.234 46 S C -0.242 174.392 174.600 0.058 0.000 1.064 46 S CA 0.768 59.005 58.200 0.063 0.000 0.920 46 S CB 2.227 65.462 63.200 0.058 0.000 0.826 46 S HN 0.770 9.040 8.310 0.118 0.111 0.557 47 R N 0.243 120.786 120.500 0.072 0.000 2.626 47 R HA 0.267 4.720 4.340 0.055 -0.080 0.274 47 R C -2.735 173.618 176.300 0.088 0.000 1.031 47 R CA -0.460 55.679 56.100 0.065 0.000 0.898 47 R CB 4.174 34.502 30.300 0.048 0.000 1.222 47 R HN -0.606 7.717 8.270 0.089 0.000 0.455 48 V N 4.427 124.389 119.914 0.080 0.000 2.482 48 V HA 0.467 4.803 4.120 0.131 -0.138 0.295 48 V C -0.810 175.328 176.094 0.073 0.000 1.026 48 V CA -0.902 61.458 62.300 0.100 0.000 0.856 48 V CB 2.405 34.288 31.823 0.100 0.000 1.001 48 V HN 0.371 8.583 8.190 0.062 0.015 0.424 49 A N 9.189 132.053 122.820 0.074 0.000 2.293 49 A HA 0.566 4.912 4.320 0.044 0.000 0.302 49 A C -2.445 175.172 177.584 0.055 0.000 1.119 49 A CA -2.556 49.513 52.037 0.054 0.000 0.823 49 A CB 0.099 19.125 19.000 0.044 0.000 1.097 49 A HN 0.074 8.277 8.150 0.088 0.000 0.491 50 P HA -0.083 4.360 4.420 0.038 0.000 0.296 50 P C 0.515 177.835 177.300 0.034 0.000 1.295 50 P CA -0.247 62.874 63.100 0.035 0.000 0.754 50 P CB 0.668 32.383 31.700 0.025 0.000 1.311 51 G N -2.704 106.112 108.800 0.027 0.000 2.416 51 G HA2 -0.363 3.608 3.960 0.018 0.000 0.301 51 G HA3 -0.363 3.607 3.960 0.017 0.000 0.301 51 G C -0.575 174.340 174.900 0.027 0.000 0.985 51 G CA 1.187 46.300 45.100 0.022 0.000 0.934 51 G HN 0.335 8.640 8.290 0.024 0.000 0.513 52 T N -6.220 108.359 114.554 0.042 0.000 2.907 52 T HA 0.333 4.706 4.350 0.039 0.000 0.292 52 T C -1.622 173.120 174.700 0.069 0.000 1.043 52 T CA -4.075 58.060 62.100 0.058 0.000 1.003 52 T CB 1.189 70.114 68.868 0.094 0.000 1.084 52 T HN -0.866 7.383 8.240 0.045 0.018 0.483 53 P HA 0.010 4.459 4.420 0.048 0.000 0.239 53 P C -1.048 176.337 177.300 0.140 0.000 1.184 53 P CA 1.275 64.421 63.100 0.076 0.000 0.760 53 P CB -0.158 31.559 31.700 0.028 0.000 0.884 54 A N -4.852 118.077 122.820 0.182 0.000 2.324 54 A HA 0.124 4.527 4.320 0.139 0.000 0.220 54 A C -0.904 176.736 177.584 0.093 0.000 1.209 54 A CA -0.201 51.944 52.037 0.179 0.000 0.918 54 A CB 1.006 20.221 19.000 0.358 0.000 0.959 54 A HN -0.006 8.135 8.150 0.173 0.113 0.507 55 D N -1.704 118.746 120.400 0.083 0.000 2.423 55 D HA 0.213 4.879 4.640 0.043 0.000 0.212 55 D C 0.899 177.220 176.300 0.034 0.000 1.060 55 D CA 1.712 55.744 54.000 0.053 0.000 0.872 55 D CB 1.534 42.367 40.800 0.056 0.000 1.012 55 D HN -0.448 7.858 8.370 0.093 0.120 0.503 56 L N -2.896 118.348 121.223 0.036 0.000 2.354 56 L HA -0.013 4.338 4.340 0.019 0.000 0.212 56 L C 0.170 177.051 176.870 0.019 0.000 1.091 56 L CA 0.913 55.768 54.840 0.024 0.000 0.828 56 L CB 0.684 42.756 42.059 0.022 0.000 0.973 56 L HN -0.644 7.616 8.230 0.049 0.000 0.461 57 C N -2.244 117.070 119.300 0.024 0.000 2.705 57 C HA -0.016 4.452 4.460 0.014 0.000 0.365 57 C C -1.105 173.887 174.990 0.003 0.000 1.353 57 C CA -0.286 58.742 59.018 0.016 0.000 2.339 57 C CB 2.065 29.821 27.740 0.026 0.000 2.576 57 C HN -0.531 7.721 8.230 0.037 0.000 0.716 58 V N -0.312 119.600 119.914 -0.003 0.000 2.709 58 V HA 0.359 4.597 4.120 -0.013 -0.126 0.308 58 V C -1.609 174.475 176.094 -0.017 0.000 1.062 58 V CA -3.380 58.913 62.300 -0.010 0.000 0.901 58 V CB 2.361 34.180 31.823 -0.007 0.000 1.003 58 V HN 0.559 8.749 8.190 -0.000 0.000 0.425 59 P HA 0.086 4.494 4.420 -0.020 0.000 0.271 59 P C -0.916 176.365 177.300 -0.031 0.000 1.216 59 P CA -0.480 62.604 63.100 -0.026 0.000 0.771 59 P CB 0.778 32.459 31.700 -0.032 0.000 0.864 60 R N 1.964 122.450 120.500 -0.022 0.000 2.640 60 R HA -0.195 4.258 4.340 -0.015 -0.122 0.270 60 R C 0.026 176.304 176.300 -0.036 0.000 1.024 60 R CA 0.632 56.720 56.100 -0.019 0.000 1.085 60 R CB 0.703 30.999 30.300 -0.007 0.000 0.963 60 R HN 0.145 8.405 8.270 -0.017 0.000 0.426 61 L N 7.637 128.832 121.223 -0.047 0.000 2.356 61 L HA 0.122 4.409 4.340 -0.088 0.000 0.282 61 L C -1.280 175.570 176.870 -0.033 0.000 1.132 61 L CA -0.417 54.376 54.840 -0.078 0.000 0.923 61 L CB -0.285 41.674 42.059 -0.167 0.000 1.278 61 L HN -0.250 7.960 8.230 -0.033 0.000 0.436 62 N N 5.932 124.617 118.700 -0.025 0.000 2.434 62 N HA 0.111 4.856 4.740 0.008 0.000 0.266 62 N C -0.674 174.836 175.510 -0.001 0.000 1.223 62 N CA -1.257 51.790 53.050 -0.005 0.000 0.972 62 N CB 1.383 39.866 38.487 -0.006 0.000 1.207 62 N HN -0.459 7.900 8.380 -0.034 0.000 0.525 63 E N -0.606 119.601 120.200 0.012 0.000 2.414 63 E HA -0.322 4.044 4.350 0.026 0.000 0.263 63 E C 0.921 177.527 176.600 0.009 0.000 1.000 63 E CA 1.976 58.387 56.400 0.018 0.000 0.914 63 E CB -0.280 29.434 29.700 0.023 0.000 0.948 63 E HN 0.331 8.700 8.360 0.015 0.000 0.444 64 G N 5.101 113.907 108.800 0.010 0.000 2.313 64 G HA2 -0.389 3.577 3.960 0.009 0.000 0.215 64 G HA3 -0.389 3.573 3.960 0.003 0.000 0.215 64 G C -0.438 174.460 174.900 -0.004 0.000 1.023 64 G CA -0.319 44.784 45.100 0.005 0.000 0.626 64 G HN 0.363 8.663 8.290 0.017 0.000 0.503 65 D N 4.950 125.341 120.400 -0.016 0.000 2.433 65 D HA -0.253 4.369 4.640 -0.030 0.000 0.274 65 D C -0.938 175.342 176.300 -0.032 0.000 1.344 65 D CA 1.520 55.500 54.000 -0.034 0.000 0.989 65 D CB -0.990 39.774 40.800 -0.061 0.000 1.116 65 D HN -0.560 7.722 8.370 -0.015 0.079 0.533 66 Q N 5.321 125.108 119.800 -0.023 0.000 2.293 66 Q HA 0.029 4.480 4.340 -0.007 -0.115 0.263 66 Q C -0.784 175.196 176.000 -0.033 0.000 1.002 66 Q CA 0.114 55.907 55.803 -0.017 0.000 0.910 66 Q CB 0.929 29.663 28.738 -0.007 0.000 1.185 66 Q HN 0.197 8.455 8.270 -0.020 0.000 0.401 67 V N 8.511 128.403 119.914 -0.035 0.000 2.439 67 V HA -0.273 3.802 4.120 -0.076 0.000 0.271 67 V C -0.479 175.589 176.094 -0.043 0.000 1.040 67 V CA 0.929 63.195 62.300 -0.057 0.000 1.002 67 V CB -1.271 30.514 31.823 -0.065 0.000 1.000 67 V HN 0.443 8.622 8.190 -0.019 0.000 0.477 68 V N 7.972 127.857 119.914 -0.048 0.000 2.599 68 V HA -0.066 4.040 4.120 -0.023 0.000 0.245 68 V C -0.338 175.726 176.094 -0.051 0.000 1.046 68 V CA 0.957 63.235 62.300 -0.036 0.000 1.065 68 V CB 0.534 32.340 31.823 -0.029 0.000 0.703 68 V HN 0.674 8.830 8.190 -0.056 0.000 0.464 69 L N -6.313 114.865 121.223 -0.076 0.000 2.765 69 L HA 0.404 4.742 4.340 -0.118 -0.068 0.263 69 L C -2.103 174.681 176.870 -0.144 0.000 1.068 69 L CA -1.262 53.515 54.840 -0.106 0.000 0.903 69 L CB 4.645 46.656 42.059 -0.079 0.000 1.512 69 L HN -1.011 7.172 8.230 -0.078 0.000 0.404 70 I N -1.677 118.773 120.570 -0.201 0.000 2.569 70 I HA 0.490 4.700 4.170 -0.162 -0.137 0.290 70 I C -0.342 175.674 176.117 -0.168 0.000 1.088 70 I CA -1.346 59.825 61.300 -0.215 0.000 1.047 70 I CB 3.483 41.287 38.000 -0.328 0.000 1.237 70 I HN -0.041 8.033 8.210 -0.226 0.000 0.421 71 N N 5.595 124.242 118.700 -0.090 0.000 2.677 71 N HA -0.357 4.370 4.740 -0.022 0.000 0.249 71 N C -0.033 175.462 175.510 -0.024 0.000 1.073 71 N CA 1.152 54.184 53.050 -0.030 0.000 0.737 71 N CB -1.359 37.143 38.487 0.024 0.000 0.999 71 N HN 0.895 9.222 8.380 -0.089 0.000 0.543 72 G N -3.868 104.902 108.800 -0.050 0.000 2.248 72 G HA2 -0.386 3.552 3.960 -0.037 0.000 0.263 72 G HA3 -0.386 3.567 3.960 -0.012 0.000 0.263 72 G C -0.895 173.986 174.900 -0.030 0.000 1.082 72 G CA 0.150 45.230 45.100 -0.032 0.000 0.863 72 G HN 0.348 8.554 8.290 -0.071 0.042 0.495 73 R N -1.551 118.894 120.500 -0.091 0.000 2.673 73 R HA 0.209 4.542 4.340 -0.012 0.000 0.281 73 R C -1.752 174.465 176.300 -0.137 0.000 0.991 73 R CA -1.701 54.337 56.100 -0.103 0.000 0.896 73 R CB 3.256 33.436 30.300 -0.199 0.000 1.201 73 R HN -0.261 7.912 8.270 -0.134 0.016 0.457 74 D N 3.635 124.013 120.400 -0.038 0.000 2.470 74 D HA 0.095 4.716 4.640 -0.031 0.000 0.226 74 D C 0.493 176.817 176.300 0.040 0.000 1.196 74 D CA 0.941 54.939 54.000 -0.004 0.000 0.979 74 D CB -0.498 40.325 40.800 0.037 0.000 1.059 74 D HN 0.419 8.800 8.370 0.019 0.000 0.515 75 I N -2.037 118.495 120.570 -0.064 0.000 3.764 75 I HA 0.302 4.569 4.170 0.162 0.000 0.312 75 I C -0.123 176.051 176.117 0.096 0.000 1.340 75 I CA -0.573 60.718 61.300 -0.015 0.000 1.195 75 I CB -0.157 37.696 38.000 -0.245 0.000 1.068 75 I HN -0.452 7.683 8.210 -0.125 0.000 0.421 76 A N 1.254 124.129 122.820 0.092 0.000 1.943 76 A HA -0.018 4.357 4.320 0.091 0.000 0.213 76 A C 0.515 178.165 177.584 0.111 0.000 1.181 76 A CA 2.228 54.319 52.037 0.091 0.000 0.653 76 A CB 0.289 19.327 19.000 0.063 0.000 0.833 76 A HN -0.274 7.801 8.150 0.079 0.123 0.451 77 E N -2.920 117.288 120.200 0.014 0.000 2.320 77 E HA -0.155 4.154 4.350 -0.068 0.000 0.189 77 E C -1.156 175.180 176.600 -0.441 0.000 1.100 77 E CA -0.643 55.643 56.400 -0.191 0.000 1.009 77 E CB -1.195 28.349 29.700 -0.260 0.000 1.145 77 E HN -0.066 8.311 8.360 0.029 0.000 0.454 78 H N -0.178 118.880 119.070 -0.021 0.000 2.547 78 H HA 0.506 5.215 4.556 -0.064 -0.191 0.342 78 H C 0.171 175.538 175.328 0.065 0.000 1.048 78 H CA -1.184 54.863 56.048 -0.003 0.000 1.204 78 H CB 2.848 32.643 29.762 0.055 0.000 1.493 78 H HN -0.863 7.369 8.280 0.125 0.123 0.511 79 T N 1.621 116.279 114.554 0.174 0.000 2.856 79 T HA -0.087 4.422 4.350 0.265 0.000 0.306 79 T C 0.945 175.766 174.700 0.200 0.000 1.062 79 T CA -0.163 62.066 62.100 0.214 0.000 1.083 79 T CB 1.411 70.394 68.868 0.191 0.000 0.984 79 T HN -0.114 8.389 8.240 0.099 -0.204 0.542 80 H N 3.671 122.807 119.070 0.110 0.000 2.260 80 H HA -0.525 4.076 4.556 0.075 0.000 0.288 80 H C 1.830 177.200 175.328 0.071 0.000 1.094 80 H CA 5.910 62.005 56.048 0.078 0.000 1.197 80 H CB 0.080 29.877 29.762 0.058 0.000 1.346 80 H HN 0.562 9.021 8.280 0.299 0.000 0.486 81 D N -4.306 116.189 120.400 0.159 0.000 2.157 81 D HA -0.352 4.326 4.640 0.064 0.000 0.191 81 D C 2.607 178.926 176.300 0.031 0.000 1.004 81 D CA 4.068 58.115 54.000 0.079 0.000 0.854 81 D CB -0.342 40.518 40.800 0.099 0.000 0.936 81 D HN 0.442 8.961 8.370 0.249 0.000 0.446 82 Q N -1.084 118.761 119.800 0.075 0.000 1.993 82 Q HA -0.330 4.049 4.340 0.065 0.000 0.202 82 Q C 2.618 178.653 176.000 0.059 0.000 0.984 82 Q CA 2.882 58.740 55.803 0.093 0.000 0.837 82 Q CB 0.271 29.137 28.738 0.215 0.000 0.902 82 Q HN -0.736 7.519 8.270 0.109 0.081 0.423 83 V N 0.773 120.717 119.914 0.050 0.000 2.231 83 V HA -0.572 3.555 4.120 0.013 0.000 0.250 83 V C 2.032 178.097 176.094 -0.048 0.000 1.058 83 V CA 4.417 66.713 62.300 -0.006 0.000 1.022 83 V CB -0.816 30.982 31.823 -0.042 0.000 0.640 83 V HN 0.236 8.374 8.190 0.089 0.105 0.445 84 V N -1.783 118.031 119.914 -0.166 0.000 2.317 84 V HA -0.548 3.454 4.120 -0.196 0.000 0.251 84 V C 2.300 178.356 176.094 -0.062 0.000 1.065 84 V CA 4.539 66.733 62.300 -0.177 0.000 1.049 84 V CB -0.862 30.811 31.823 -0.250 0.000 0.651 84 V HN 0.271 8.312 8.190 -0.248 0.000 0.450 85 L N -1.773 119.435 121.223 -0.026 0.000 2.056 85 L HA -0.376 3.957 4.340 -0.010 0.000 0.207 85 L C 2.055 178.938 176.870 0.022 0.000 1.078 85 L CA 2.706 57.541 54.840 -0.008 0.000 0.749 85 L CB -0.332 41.715 42.059 -0.021 0.000 0.901 85 L HN -0.978 7.140 8.230 -0.032 0.092 0.433 86 F N 0.438 120.318 119.950 -0.117 0.000 2.027 86 F HA -0.544 3.908 4.527 -0.125 0.000 0.297 86 F C 1.914 177.661 175.800 -0.088 0.000 1.129 86 F CA 3.959 61.879 58.000 -0.133 0.000 1.195 86 F CB -0.215 38.659 39.000 -0.209 0.000 0.960 86 F HN 0.143 8.338 8.300 0.121 0.178 0.485 87 I N -3.053 117.658 120.570 0.235 0.000 2.113 87 I HA -0.725 3.524 4.170 0.131 0.000 0.242 87 I C 1.998 178.194 176.117 0.131 0.000 1.064 87 I CA 3.977 65.340 61.300 0.105 0.000 1.320 87 I CB -0.361 37.595 38.000 -0.073 0.000 1.028 87 I HN -0.484 7.827 8.210 0.167 0.000 0.406 88 K N -1.438 119.025 120.400 0.105 0.000 2.044 88 K HA -0.399 4.042 4.320 0.201 0.000 0.210 88 K C 2.613 179.264 176.600 0.084 0.000 1.049 88 K CA 3.063 59.421 56.287 0.118 0.000 0.927 88 K CB -0.151 32.386 32.500 0.061 0.000 0.713 88 K HN -0.910 7.379 8.250 0.066 0.000 0.443 89 A N -1.362 121.475 122.820 0.028 0.000 1.909 89 A HA -0.395 3.905 4.320 -0.035 0.000 0.221 89 A C 1.810 179.406 177.584 0.020 0.000 1.223 89 A CA 3.080 55.102 52.037 -0.025 0.000 0.658 89 A CB -1.309 17.601 19.000 -0.150 0.000 0.831 89 A HN 0.204 8.364 8.150 0.016 0.000 0.462 90 S N -1.885 113.859 115.700 0.073 0.000 2.393 90 S HA -0.481 4.031 4.470 0.070 0.000 0.234 90 S C 2.013 176.653 174.600 0.066 0.000 1.064 90 S CA 3.216 61.469 58.200 0.088 0.000 1.088 90 S CB -0.218 63.066 63.200 0.140 0.000 0.939 90 S HN -0.325 8.052 8.310 0.106 -0.004 0.448 91 C N -0.072 119.275 119.300 0.080 0.000 2.363 91 C HA -0.392 4.085 4.460 0.029 0.000 0.274 91 C C 1.623 176.634 174.990 0.035 0.000 1.183 91 C CA 3.081 62.127 59.018 0.047 0.000 1.771 91 C CB -1.722 26.046 27.740 0.047 0.000 2.059 91 C HN 0.184 8.379 8.230 0.113 0.103 0.455 92 E N -2.001 118.216 120.200 0.030 0.000 2.082 92 E HA -0.389 3.977 4.350 0.026 0.000 0.215 92 E C 0.503 177.129 176.600 0.043 0.000 1.048 92 E CA 2.261 58.676 56.400 0.025 0.000 0.869 92 E CB -0.230 29.473 29.700 0.005 0.000 0.773 92 E HN -0.221 8.073 8.360 0.027 0.081 0.466 93 R N -2.058 118.466 120.500 0.040 0.000 2.340 93 R HA 0.018 4.399 4.340 0.068 0.000 0.300 93 R C -0.477 175.869 176.300 0.076 0.000 1.069 93 R CA -0.417 55.718 56.100 0.058 0.000 0.984 93 R CB 0.437 30.761 30.300 0.041 0.000 1.003 93 R HN -0.538 7.749 8.270 0.029 0.000 0.459 94 H N 3.813 122.892 119.070 0.014 0.000 2.294 94 H HA -0.141 4.426 4.556 0.018 0.000 0.306 94 H C 0.361 175.701 175.328 0.019 0.000 1.065 94 H CA 2.723 58.780 56.048 0.015 0.000 1.343 94 H CB 0.760 30.526 29.762 0.008 0.000 1.396 94 H HN 0.340 8.736 8.280 0.194 0.000 0.506 95 S N 1.343 117.138 115.700 0.158 0.000 2.780 95 S HA -0.284 4.253 4.470 0.111 0.000 0.339 95 S C -0.442 174.183 174.600 0.041 0.000 1.183 95 S CA 1.300 59.556 58.200 0.093 0.000 1.358 95 S CB -1.210 62.035 63.200 0.076 0.000 1.167 95 S HN -0.088 8.333 8.310 0.186 0.000 0.556 96 G N 3.721 112.530 108.800 0.014 0.000 2.317 96 G HA2 -0.044 3.925 3.960 0.016 0.000 0.445 96 G HA3 -0.044 3.928 3.960 0.020 0.000 0.445 96 G C -2.949 171.946 174.900 -0.009 0.000 1.486 96 G CA -0.348 44.758 45.100 0.010 0.000 0.991 96 G HN -0.480 7.814 8.290 0.007 0.000 0.660 97 E N -1.127 119.080 120.200 0.011 0.000 2.355 97 E HA 0.111 4.468 4.350 0.012 0.000 0.261 97 E C -1.867 174.766 176.600 0.055 0.000 0.943 97 E CA -1.856 54.558 56.400 0.023 0.000 0.806 97 E CB 2.140 31.851 29.700 0.017 0.000 1.286 97 E HN -0.199 8.171 8.360 0.017 0.000 0.424 98 L N 1.535 122.817 121.223 0.098 0.000 2.282 98 L HA 0.285 4.675 4.340 0.083 0.000 0.287 98 L C -1.741 175.148 176.870 0.032 0.000 1.075 98 L CA -0.677 54.228 54.840 0.107 0.000 0.839 98 L CB -0.333 41.885 42.059 0.265 0.000 1.219 98 L HN -0.144 8.153 8.230 0.111 0.000 0.434 99 M N 5.554 125.148 119.600 -0.010 0.000 2.268 99 M HA 0.676 5.381 4.480 -0.043 -0.251 0.344 99 M C -1.274 174.974 176.300 -0.086 0.000 1.106 99 M CA -0.852 54.423 55.300 -0.043 0.000 1.010 99 M CB 3.018 35.600 32.600 -0.031 0.000 1.649 99 M HN -0.025 8.264 8.290 -0.003 0.000 0.443 100 L N 2.354 123.507 121.223 -0.116 0.000 2.372 100 L HA 0.503 4.886 4.340 -0.139 -0.127 0.273 100 L C -1.405 175.393 176.870 -0.119 0.000 0.989 100 L CA -1.123 53.628 54.840 -0.148 0.000 0.841 100 L CB 2.111 44.028 42.059 -0.237 0.000 1.225 100 L HN 0.376 8.542 8.230 -0.107 0.000 0.414 101 L N 7.314 128.478 121.223 -0.098 0.000 2.363 101 L HA 0.304 4.730 4.340 -0.069 -0.127 0.286 101 L C -1.641 175.186 176.870 -0.073 0.000 1.106 101 L CA -0.425 54.370 54.840 -0.074 0.000 0.859 101 L CB 0.668 42.691 42.059 -0.059 0.000 1.223 101 L HN -0.045 8.124 8.230 -0.101 0.000 0.446 102 V N 2.578 122.449 119.914 -0.072 0.000 2.581 102 V HA 1.009 5.307 4.120 -0.059 -0.214 0.303 102 V C -1.819 174.249 176.094 -0.043 0.000 1.041 102 V CA -3.465 58.797 62.300 -0.064 0.000 0.907 102 V CB 3.394 35.169 31.823 -0.080 0.000 0.994 102 V HN 0.774 8.920 8.190 -0.074 0.000 0.442 103 R N 2.209 122.690 120.500 -0.032 0.000 2.349 103 R HA 0.553 4.881 4.340 -0.020 0.000 0.299 103 R C -1.554 174.735 176.300 -0.018 0.000 1.027 103 R CA -2.698 53.389 56.100 -0.021 0.000 0.958 103 R CB -0.832 29.460 30.300 -0.013 0.000 1.047 103 R HN -0.145 8.106 8.270 -0.032 0.000 0.468 104 P HA -0.020 4.391 4.420 -0.016 0.000 0.272 104 P C -0.834 176.464 177.300 -0.004 0.000 1.240 104 P CA -0.488 62.605 63.100 -0.012 0.000 0.791 104 P CB 0.414 32.108 31.700 -0.010 0.000 0.978 105 N N 0.441 119.139 118.700 -0.003 0.000 2.898 105 N HA 0.062 4.807 4.740 0.008 0.000 0.245 105 N C -0.957 174.560 175.510 0.011 0.000 1.185 105 N CA -0.823 52.231 53.050 0.005 0.000 0.879 105 N CB 0.000 38.490 38.487 0.005 0.000 1.157 105 N HN 0.142 8.518 8.380 -0.007 0.000 0.503 106 A N 2.543 125.374 122.820 0.019 0.000 2.404 106 A HA 0.216 4.543 4.320 0.013 0.000 0.273 106 A C -0.906 176.717 177.584 0.066 0.000 1.144 106 A CA 0.298 52.354 52.037 0.031 0.000 0.806 106 A CB 0.291 19.312 19.000 0.037 0.000 1.080 106 A HN 0.375 8.536 8.150 0.018 0.000 0.509 107 V N 2.468 122.429 119.914 0.079 0.000 2.966 107 V HA 0.076 4.328 4.120 0.219 0.000 0.288 107 V C -1.977 174.218 176.094 0.169 0.000 1.380 107 V CA -0.534 61.854 62.300 0.148 0.000 0.966 107 V CB 1.932 33.808 31.823 0.089 0.000 1.115 107 V HN 0.104 8.315 8.190 0.036 0.000 0.436 108 Y N 4.700 124.999 120.300 -0.002 0.000 2.511 108 Y HA 0.017 4.566 4.550 -0.001 0.000 0.332 108 Y C 0.057 175.956 175.900 -0.001 0.000 1.177 108 Y CA 0.004 58.103 58.100 -0.001 0.000 1.422 108 Y CB 0.553 39.012 38.460 -0.001 0.000 1.271 108 Y HN 0.078 8.704 8.280 0.577 0.000 0.550 109 D N 5.042 125.494 120.400 0.085 0.000 2.440 109 D HA 0.188 4.869 4.640 0.067 0.000 0.252 109 D C -1.075 175.252 176.300 0.045 0.000 1.180 109 D CA -0.264 53.768 54.000 0.053 0.000 0.894 109 D CB 1.285 42.095 40.800 0.017 0.000 1.111 109 D HN 0.126 8.503 8.370 0.011 0.000 0.544 110 V N 2.691 122.639 119.914 0.057 0.000 2.588 110 V HA 0.326 4.466 4.120 0.034 0.000 0.304 110 V C -1.091 175.021 176.094 0.031 0.000 1.042 110 V CA -1.161 61.166 62.300 0.045 0.000 0.877 110 V CB 1.425 33.285 31.823 0.061 0.000 0.996 110 V HN 0.256 8.485 8.190 0.064 0.000 0.425 111 V N 5.359 125.285 119.914 0.021 0.000 2.841 111 V HA 0.336 4.466 4.120 0.017 0.000 0.310 111 V C -1.215 174.887 176.094 0.013 0.000 1.090 111 V CA -0.082 62.228 62.300 0.016 0.000 0.930 111 V CB 1.248 33.079 31.823 0.012 0.000 1.014 111 V HN 0.160 8.362 8.190 0.019 0.000 0.425 112 E N 5.674 125.881 120.200 0.011 0.000 2.363 112 E HA 0.133 4.488 4.350 0.008 0.000 0.281 112 E C -2.010 174.594 176.600 0.008 0.000 0.953 112 E CA -0.052 56.354 56.400 0.009 0.000 0.778 112 E CB 1.235 30.941 29.700 0.010 0.000 1.220 112 E HN 0.189 8.555 8.360 0.011 0.000 0.431 113 E N 3.762 123.966 120.200 0.006 0.000 2.539 113 E HA 0.180 4.534 4.350 0.005 0.000 0.332 113 E C -2.003 174.599 176.600 0.004 0.000 0.910 113 E CA -0.088 56.315 56.400 0.005 0.000 0.785 113 E CB 0.988 30.691 29.700 0.005 0.000 1.406 113 E HN 0.051 8.414 8.360 0.006 0.000 0.391 114 S N 2.677 118.379 115.700 0.004 0.000 2.600 114 S HA 0.474 4.946 4.470 0.003 0.000 0.300 114 S C -0.939 173.663 174.600 0.003 0.000 1.087 114 S CA -0.515 57.687 58.200 0.003 0.000 0.965 114 S CB 0.881 64.083 63.200 0.004 0.000 1.089 114 S HN 0.129 8.441 8.310 0.004 0.000 0.496 115 G N 2.641 111.442 108.800 0.003 0.000 2.524 115 G HA2 0.339 4.300 3.960 0.002 0.000 0.310 115 G HA3 0.339 4.300 3.960 0.002 0.000 0.310 115 G C -2.499 172.402 174.900 0.002 0.000 1.279 115 G CA -0.693 44.409 45.100 0.002 0.000 0.974 115 G HN 0.153 8.444 8.290 0.003 0.000 0.484 116 P HA 0.170 4.591 4.420 0.002 0.000 0.282 116 P C -0.874 176.427 177.300 0.002 0.000 1.286 116 P CA -0.849 62.252 63.100 0.002 0.000 0.777 116 P CB 1.114 32.815 31.700 0.002 0.000 1.184 117 S N -0.634 115.067 115.700 0.001 0.000 2.438 117 S HA 0.188 4.659 4.470 0.001 0.000 0.316 117 S C 1.160 175.760 174.600 0.001 0.000 1.084 117 S CA -1.152 57.049 58.200 0.001 0.000 1.107 117 S CB 0.794 63.995 63.200 0.001 0.000 0.981 117 S HN -0.158 8.153 8.310 0.001 0.000 0.466 118 S N 6.550 122.251 115.700 0.001 0.000 2.380 118 S HA -0.224 4.246 4.470 0.001 0.000 0.229 118 S C 0.812 175.412 174.600 0.001 0.000 1.050 118 S CA 1.081 59.281 58.200 0.001 0.000 1.100 118 S CB 0.448 63.649 63.200 0.001 0.000 0.984 118 S HN 0.745 9.056 8.310 0.001 0.000 0.434 119 G N 0.000 108.801 108.800 0.001 0.000 5.446 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 119 G CA 0.000 45.100 45.100 0.001 0.000 0.502 119 G HN 0.000 8.291 8.290 0.001 0.000 0.925